Spectrum Details
MiMe ID:MMDBc0047961
Compound Name:7a-Hydroxy-5b-cholestan-3-one
Derivative IUPAC Name:(4S,9aS,11aR)-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-4-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
Derivative SMILES:CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1C[C@@H]3O[Si](C)(C)C
Derivative InChIKey:InChIKey=BYDPTSUTOQKDJO-IXNHYTPJSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0a4l-4553900000-095eadc0e820bc80b096
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C30H54O2Si
Molecular Weight (Monoisotopic Mass):474.389 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1C[C@@H]3O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]